MMsINC Database Search


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MMsINC code: MMs00523688

Type: Neutral
Formula: C₂₀H₁₉FN₄

SMILES:

Fc1cnc(nc1Nc1cccc(C)c1C)N1CCc2c1cccc2

InChI:

InChI=1/C20H19FN4/c1-13-6-5-8-17(14(13)2)23-19-16(21)12-22-20(24-19)25-11-10-15-7-3-4-9-18(15)25/h3-9,12H,10-11H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2742 kcal/mol

Physical Properties
Molecular Weight: 334.398 g/mol	logS: -5.68557	SlogP: 4.67031	Reactive groups: 0

Topological Properties
Globularity: 0.0705973	Sterimol/B1: 3.78799	Sterimol/B2: 4.1692	Sterimol/B3: 4.28359
Sterimol/B4: 7.23629	Sterimol/L: 15.7791

Surface and Volume Properties
Accessible surface: 583.182	Positive charged surface: 373.145	Negative charged surface: 210.037	Volume: 321.875
Hydrophobic surface: 540.25	Hydrophilic surface: 42.932

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.